2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline

C24H21N3O3S — CID 118733267

IUPAC2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline
SMILESCOc1nccc2c(C3c4ccccc4C=CN3S(=O)(=O)Cc3ccccc3)c[nH]c12
InChIInChI=1S/C24H21N3O3S/c1-30-24-22-20(11-13-25-24)21(15-26-22)23-19-10-6-5-9-18(19)12-14-27(23)31(28,29)16-17-7-3-2-4-8-17/h2-15,23,26H,16H2,1H3
InChIKeyVFOZAWBXKXNOQW-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.48
Rot. Bonds5

About 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline

2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline (PubChem CID 118733267) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline.

Molecular Properties

Compound Name2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline
PubChem CID118733267
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline
SMILESCOc1nccc2c(C3c4ccccc4C=CN3S(=O)(=O)Cc3ccccc3)c[nH]c12
InChIInChI=1S/C24H21N3O3S/c1-30-24-22-20(11-13-25-24)21(15-26-22)23-19-10-6-5-9-18(19)12-14-27(23)31(28,29)16-17-7-3-2-4-8-17/h2-15,23,26H,16H2,1H3
InChIKeyVFOZAWBXKXNOQW-UHFFFAOYSA-N
XLogP4.48
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline?
The IUPAC name of 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline (CID 118733267) is 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline.
What is the SMILES notation for 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline?
The canonical SMILES for 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline is COc1nccc2c(C3c4ccccc4C=CN3S(=O)(=O)Cc3ccccc3)c[nH]c12.
What is the InChIKey of 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline?
The InChIKey is VFOZAWBXKXNOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-30-24-22-20(11-13-25-24)21(15-26-22)23-19-10-6-5-9-18(19)12-14-27(23)31(28,29)16-17-7-3-2-4-8-17/h2-15,23,26H,16H2,1H3.
What are the key properties of 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline?
2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline has a molecular weight of 431.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-isoquinoline is sourced from PubChem (CID 118733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).